2-{4-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]piperidin-1-yl}acetamide

• ChemBase ID: 701498
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: N1(C(=O)C2CCN(CC(=O)N)CC2)CC(OCc2cnccc2)CCC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C19H28N4O3/c20-18(24)13-22-9-5-16(6-10-22)19(25)23-8-2-4-17(12-23)26-14-15-3-1-7-21-11-15/h1,3,7,11,16-17H,2,4-6,8-10,12-14H2,(H2,20,24)
• InChIKey: YYABTUMONZPDHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]piperidin-1-yl}acetamide
• IUPAC Traditional name: 2-{4-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]piperidin-1-yl}acetamide
• Synonyms: 2-(4-{[3-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}-1-piperidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.977279
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2907963
• LogD (pH = 7.4): -0.7249271
• Log P: -0.49987996
• Molar Refractivity: 98.6028 cm^3
• Polarizability: 38.40212 Å^3
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.32
• LOG S: -1.56
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 6